| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | SSRL BEAMLINE BL12-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL12-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-11-23 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9795 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.2.8) |
Phasing _software.classification | REFMAC |
Refinement _software.classification | PHENIX (1.11.1_2575) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 49.160 114.703 164.447 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97950 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 39.609 | 39.600 | 1.810 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.770 | 9.050 | 1.770 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.101 | 0.035 | 4.623 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.106 | 0.037 | 5.106 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.031 | 0.011 | 2.132 |
Total number of observations _reflns_shell.number_measured_all | - | 4205 | 12566 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 45274 | 399 | 2372 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 9.40 | 48.90 | 0.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.6 | 98.8 | 92.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 11.1 | 10.5 | 5.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.303 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8FGD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-12-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 39.6 - 1.776 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2156 / 0.2527 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 7TS9 |